(4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one

C21H20BrNO4 — CID 1017144

IUPAC(4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C21H20BrNO4/c1-3-25-19-13-16(12-18-21(24)27-14(2)23-18)11-17(22)20(19)26-10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3/b18-12-
InChIKeyUMVJPVVUEXPRTM-PDGQHHTCSA-N
MW430.30 g/mol
LogP4.79
Rot. Bonds7

About (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 1017144) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID1017144
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name(4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C21H20BrNO4/c1-3-25-19-13-16(12-18-21(24)27-14(2)23-18)11-17(22)20(19)26-10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3/b18-12-
InChIKeyUMVJPVVUEXPRTM-PDGQHHTCSA-N
XLogP4.79
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one with MolForge

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Related Compounds

4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 4187423
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19662736
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665661
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663651
(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665668
(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670855
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663780
(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667869
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 94848992
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669296

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one (CID 1017144) is (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCCc1ccccc1.
What is the InChIKey of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is UMVJPVVUEXPRTM-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-3-25-19-13-16(12-18-21(24)27-14(2)23-18)11-17(22)20(19)26-10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3/b18-12-.
What are the key properties of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one?
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 430.30 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 1017144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).